16759115
  -OEChem-05112418552D

 49 50  0     1  0  0  0  0  0999 V2000
    8.0622   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 29  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16759115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGwAAAAAADBSgmAoyCIAABADIEiBCCAgCAAAgAAAIiAAAAIgZJCKAMRCiMAAlwAAOqAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2<I>H</I>-pyran-2-yl]methyl ethyl carbonate

> <PUBCHEM_IUPAC_NAME>
[6-[2-(2,4-difluorophenyl)ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [3-carbethoxyoxy-6-[2-(2,4-difluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20F2O7/c1-3-25-19(23)27-12-18-17(29-20(24)26-4-2)10-9-15(28-18)8-6-13-5-7-14(21)11-16(13)22/h5,7,9-11,15,17-18H,3-4,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ADTGTSDGOCSCHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
410.11770930

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)OCC1C(C=CC(O1)C#CC2=C(C=C(C=C2)F)F)OC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)OCC1C(C=CC(O1)C#CC2=C(C=C(C=C2)F)F)OC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.11770930

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
13  16  3
20  22  8
20  23  8
22  26  8
23  27  8
26  28  8
27  28  8
11  4  3

$$$$